4-[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase ID: 570421
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: n1c(N2CCC(c3c(cn[nH]3)Cc3ccccc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C20H24N6/c1-14-11-18(24-20(21)23-14)26-9-7-16(8-10-26)19-17(13-22-25-19)12-15-5-3-2-4-6-15/h2-6,11,13,16H,7-10,12H2,1H3,(H,22,25)(H2,21,23,24)
• InChIKey: AAVQTFMTAMAQLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• Synonyms: 4-[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.061149
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3997339
• LogD (pH = 7.4): 2.5345423
• Log P: 3.2426817
• Molar Refractivity: 106.867 cm^3
• Polarizability: 38.735855 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.37
• LOG S: -4.62
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4